BDBM50091701 CHEMBL3582352

SMILES: COC(=O)c1cc(I)cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)c1

InChI Key: InChIKey=FIXBIMGUDDIXEI-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50091701   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091701 (CHEMBL3582352) Show SMILES COC(=O)c1cc(I)cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)c1 Show InChI InChI=1S/C18H17IN4O4S2/c1-11-21-22-18(28-11)23-29(25,26)16-5-3-15(4-6-16)20-10-12-7-13(17(24)27-2)9-14(19)8-12/h3-9,20H,10H2,1-2H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of wild type his-tagged PI3Kalpha (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091701 (CHEMBL3582352) Show SMILES COC(=O)c1cc(I)cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)c1 Show InChI InChI=1S/C18H17IN4O4S2/c1-11-21-22-18(28-11)23-29(25,26)16-5-3-15(4-6-16)20-10-12-7-13(17(24)27-2)9-14(19)8-12/h3-9,20H,10H2,1-2H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha H1047R mutant (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair